N-(2-hydroxy-2-phenylethyl)-2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide

• ChemBase ID: 220249
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)NCC(c1ccccc1)O
• Canonical SMILES: O=C(COc1ccc2c(c1)c(=O)n1c(n2)CCC1)NCC(c1ccccc1)O
• InChI: InChI=1S/C21H21N3O4/c25-18(14-5-2-1-3-6-14)12-22-20(26)13-28-15-8-9-17-16(11-15)21(27)24-10-4-7-19(24)23-17/h1-3,5-6,8-9,11,18,25H,4,7,10,12-13H2,(H,22,26)
• InChIKey: SXAKCACPCUCFCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxy-2-phenylethyl)-2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide
• IUPAC Traditional name: N-(2-hydroxy-2-phenylethyl)-2-({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide

Database IDs

• PubChem SID: 164276159
• PubChem CID: 17572072

CALCULATED PROPERTIES

• Acid pKa: 13.336417
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.034786
• LogD (pH = 7.4): 1.0550381
• Log P: 1.0553032
• Molar Refractivity: 105.0237 cm^3
• Polarizability: 39.259533 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds